lithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate

C63H39LiN7O+ — CID 140820287

IUPAClithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILES[Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-n6c7ccccc7c7c(-c8ccc9c%10ccccc%10n(-c%10ccccc%10)c9c8)cccc76)n5)c4)nc3c2[nH+]1
InChIInChI=1S/C63H39N7O.Li/c71-57-28-12-9-22-49(57)52-36-33-40-30-29-39-32-35-51(64-59(39)60(40)65-52)43-17-13-18-44(37-43)62-66-61(41-15-3-1-4-16-41)67-63(68-62)70-54-26-11-8-23-50(54)58-46(24-14-27-55(58)70)42-31-34-48-47-21-7-10-25-53(47)69(56(48)38-42)45-19-5-2-6-20-45;/h1-38,71H;/q;+1
InChIKeyIJTOMTCELGXWTI-UHFFFAOYSA-N
MW916.99 g/mol
LogP10.99
Rot. Bonds7

About lithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate

lithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate (PubChem CID 140820287) has the molecular formula C63H39LiN7O+ and a molecular weight of 916.99 g/mol. Its IUPAC name is lithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate.

Molecular Properties

Compound Namelithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
PubChem CID140820287
Molecular FormulaC63H39LiN7O+
Molecular Weight916.99 g/mol
Exact Mass916.34
IUPAC Namelithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILES[Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-n6c7ccccc7c7c(-c8ccc9c%10ccccc%10n(-c%10ccccc%10)c9c8)cccc76)n5)c4)nc3c2[nH+]1
InChIInChI=1S/C63H39N7O.Li/c71-57-28-12-9-22-49(57)52-36-33-40-30-29-39-32-35-51(64-59(39)60(40)65-52)43-17-13-18-44(37-43)62-66-61(41-15-3-1-4-16-41)67-63(68-62)70-54-26-11-8-23-50(54)58-46(24-14-27-55(58)70)42-31-34-48-47-21-7-10-25-53(47)69(56(48)38-42)45-19-5-2-6-20-45;/h1-38,71H;/q;+1
InChIKeyIJTOMTCELGXWTI-UHFFFAOYSA-N
XLogP10.99
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.99
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze lithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The IUPAC name of lithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate (CID 140820287) is lithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate.
What is the SMILES notation for lithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The canonical SMILES for lithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate is [Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-n6c7ccccc7c7c(-c8ccc9c%10ccccc%10n(-c%10ccccc%10)c9c8)cccc76)n5)c4)nc3c2[nH+]1.
What is the InChIKey of lithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The InChIKey is IJTOMTCELGXWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N7O.Li/c71-57-28-12-9-22-49(57)52-36-33-40-30-29-39-32-35-51(64-59(39)60(40)65-52)43-17-13-18-44(37-43)62-66-61(41-15-3-1-4-16-41)67-63(68-62)70-54-26-11-8-23-50(54)58-46(24-14-27-55(58)70)42-31-34-48-47-21-7-10-25-53(47)69(56(48)38-42)45-19-5-2-6-20-45;/h1-38,71H;/q;+1.
What are the key properties of lithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
lithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate has a molecular weight of 916.99 g/mol, XLogP of 10.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[9-[3-[4-phenyl-6-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate is sourced from PubChem (CID 140820287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).